Diethyl({4-[2-(11-ethyl-5-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethyl]phenoxymethyl)phosphonate | C27H33N4O5P | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NVE
FormulaC27H33N4O5P
IUPAC InChI Key
LCYBXHXHKPCHAE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C27H35N4O5P/c1-5-31-25-23(27(32)30(4)24-9-8-16-28-26(24)31)17-21(18-29-25)11-10-20-12-14-22(15-13-20)34-19-37(33,35-6-2)36-7-3/h8-9,12-18,23-24H,5-7,10-11,19H2,1-4H3
IUPAC Name
Common NameDiethyl({4-[2-(11-ethyl-5-methyl-6-oxo-6,11-dihydro-5H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-8-yl)ethyl]phenoxymethyl)phosphonate
Canonical SMILES (Daylight)
CCOP(=O)(COc1ccc(cc1)CCC1=C[C@@H]2C(=[N]=C1)N(CC)C1=[N]=CC=C[C@@H]1N(C2=O)C)OCC
Number of atoms70
Net Charge0
Forcefieldmultiple
Molecule ID14532
ChemSpider ID29418284
ChEMBL ID 2335856
PDB hetId NVE
Visibility Public
Molecule Tags

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time0:19:29 (hh:mm:ss)

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